3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole

C15H25N3OS — CID 10827730

IUPAC3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole
SMILESCCCCCOc1nsnc1CC12CCCN1CCC2
InChIInChI=1S/C15H25N3OS/c1-2-3-4-11-19-14-13(16-20-17-14)12-15-7-5-9-18(15)10-6-8-15/h2-12H2,1H3
InChIKeyZYNFDJAEHUHFND-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.28
Rot. Bonds7

About 3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole

3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole (PubChem CID 10827730) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole
PubChem CID10827730
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole
SMILESCCCCCOc1nsnc1CC12CCCN1CCC2
InChIInChI=1S/C15H25N3OS/c1-2-3-4-11-19-14-13(16-20-17-14)12-15-7-5-9-18(15)10-6-8-15/h2-12H2,1H3
InChIKeyZYNFDJAEHUHFND-UHFFFAOYSA-N
XLogP3.28
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole?
The IUPAC name of 3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole (CID 10827730) is 3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole?
The canonical SMILES for 3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole is CCCCCOc1nsnc1CC12CCCN1CCC2.
What is the InChIKey of 3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole?
The InChIKey is ZYNFDJAEHUHFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-2-3-4-11-19-14-13(16-20-17-14)12-15-7-5-9-18(15)10-6-8-15/h2-12H2,1H3.
What are the key properties of 3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole?
3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole has a molecular weight of 295.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole is sourced from PubChem (CID 10827730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).